Electronic Structure and Characteristic of Co Chemisorptionon Si (100) Surface
Co在Si(100)表面化学吸附的电子结构和性质

The adsorption of one monolayer Co atoms on an ideal Si (100) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method.Energies of adsorption systems of a Co atom on different sites are calculated.It is found that the adsorbed Co atoms are more favorable on C site (four-fold site) than on any other sites on Si(100) surface and a mixed layer of Co and might exist at Co/Si(100) interface.The charge transfer and the layer projected density of states are also studied.